N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide

C28H28ClFN4O3 — CID 175431525

IUPACN-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
SMILESCN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=O)CF)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1
InChIInChI=1S/C28H28ClFN4O3/c1-34(2)23-12-9-19-14-21(6-5-20(19)15-23)27(36)33-24(4-3-13-31-26(35)16-30)28-32-17-25(37-28)18-7-10-22(29)11-8-18/h5-12,14-15,17,24H,3-4,13,16H2,1-2H3,(H,31,35)(H,33,36)/t24-/m0/s1
InChIKeySMPNLWZVVGYTLS-DEOSSOPVSA-N
MW523.01 g/mol
LogP5.55
Rot. Bonds10

About N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide

N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide (PubChem CID 175431525) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
PubChem CID175431525
Molecular FormulaC28H28ClFN4O3
Molecular Weight523.01 g/mol
Exact Mass522.18
IUPAC NameN-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
SMILESCN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=O)CF)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1
InChIInChI=1S/C28H28ClFN4O3/c1-34(2)23-12-9-19-14-21(6-5-20(19)15-23)27(36)33-24(4-3-13-31-26(35)16-30)28-32-17-25(37-28)18-7-10-22(29)11-8-18/h5-12,14-15,17,24H,3-4,13,16H2,1-2H3,(H,31,35)(H,33,36)/t24-/m0/s1
InChIKeySMPNLWZVVGYTLS-DEOSSOPVSA-N
XLogP5.55
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide (CID 175431525) is N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide is CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=O)CF)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1.
What is the InChIKey of N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The InChIKey is SMPNLWZVVGYTLS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-34(2)23-12-9-19-14-21(6-5-20(19)15-23)27(36)33-24(4-3-13-31-26(35)16-30)28-32-17-25(37-28)18-7-10-22(29)11-8-18/h5-12,14-15,17,24H,3-4,13,16H2,1-2H3,(H,31,35)(H,33,36)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide has a molecular weight of 523.01 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide is sourced from PubChem (CID 175431525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).